CID 462651

Chembl441997

Structural Information

Molecular Formula
C14H15NO5S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)OCC2=CC=C(SS2)CO
InChI
InChI=1S/C14H15NO5S3/c1-10-2-6-13(7-3-10)23(18,19)15-14(17)20-9-12-5-4-11(8-16)21-22-12/h2-7,16H,8-9H2,1H3,(H,15,17)
InChIKey
OWMMJALLYLHRDJ-UHFFFAOYSA-N
Compound name
[6-(hydroxymethyl)dithiin-3-yl]methyl N-(4-methylphenyl)sulfonylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.01123 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.01851 180.7
[M+Na]+ 396.00045 185.9
[M-H]- 372.00395 183.7
[M+NH4]+ 391.04505 191.5
[M+K]+ 411.97439 178.3
[M+H-H2O]+ 356.00849 173.4
[M+HCOO]- 418.00943 185.3
[M+CH3COO]- 432.02508 208.4
[M+Na-2H]- 393.98590 182.7
[M]+ 373.01068 182.2
[M]- 373.01178 182.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.